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<div class="">Dear Dominik,</div>
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</div>
<div class="">I installed qe-6.1, which uses wannier90 version 2.1. I ran a self-consistent run followed by a non self-consistent run on the following k-points:</div>
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<div class=""> 0.0000000 0.0000000 0.0000000 0.0312500<br class="">
0.0000000 0.0000000 0.2500000 0.2500000<br class="">
0.0000000 0.0000000 -0.5000000 0.1250000<br class="">
0.0000000 0.2500000 0.2500000 0.1875000<br class="">
0.0000000 0.2500000 -0.5000000 0.7500000<br class="">
0.0000000 0.2500000 -0.2500000 0.3750000<br class="">
0.0000000 -0.5000000 -0.5000000 0.0937500<br class="">
0.2500000 -0.5000000 -0.2500000 0.1875000</div>
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<div class="">Then I used the following si.sa.win file:</div>
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<div class="">begin projections<br class="">
Si:sp3<br class="">
end projections<br class="">
num_bands 12<br class="">
num_wann 8<br class="">
iprint 2<br class="">
dis_win_min -1000.000<br class="">
dis_win_max 17.000<br class="">
dis_froz_min -1000.000<br class="">
dis_froz_max 6.500<br class="">
num_iter 500<br class="">
dis_num_iter 1000<br class="">
<br class="">
</div>
<div class="">nnkpts 8<br class="">
begin nnkpts<br class="">
1 1 0 0 0<br class="">
1 2 0 0 0<br class="">
1 3 0 0 0<br class="">
1 4 0 0 0<br class="">
1 5 0 0 0<br class="">
1 6 0 0 0<br class="">
1 7 0 0 0<br class="">
1 8 0 0 0<br class="">
end nnkpts</div>
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</div>
<div class="">begin unit_cell_cart<br class="">
bohr<br class="">
-5.084373 0 5.084373<br class="">
0 5.084373 5.084373<br class="">
-5.084373 5.084373 0 <br class="">
end_unit_cell_cart<br class="">
<br class="">
begin atoms_frac<br class="">
Si 0.000000000 0.000000000 0.000000000<br class="">
Si 0.250000000 0.250000000 0.250000000<br class="">
end atoms_frac<br class="">
<br class="">
begin kpoints<br class="">
0.0000000 0.0000000 0.0000000 <br class="">
0.0000000 0.0000000 0.2500000 <br class="">
0.0000000 0.0000000 -0.5000000 <br class="">
0.0000000 0.2500000 0.2500000 <br class="">
0.0000000 0.2500000 -0.5000000 <br class="">
0.0000000 0.2500000 -0.2500000 <br class="">
0.0000000 -0.5000000 -0.5000000 <br class="">
0.2500000 -0.5000000 -0.2500000<br class="">
end kpoints<br class="">
<br class="">
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<div class="">Here I used the same k-points as before and asked for nearest neighbors for k-point=1</div>
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<div class="">I ran wannier90.x -pp si.sa in parallel and get the following error:</div>
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<div class="">Error: You must specify dimensions of the Monkhorst-Pack grid by setting mp_grid</div>
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<div class="">How do you specify an mp_grid if the k-points are chosen randomly? Or am I missing something in the input?</div>
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<div class="">Thanks,</div>
<div class=""><br class="">
</div>
<div class="">Vahid</div>
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</div>
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<blockquote type="cite" class="">
<div class="">On Mar 16, 2017, at 8:46 PM, Vahid Askarpour <<a href="mailto:vh261281@dal.ca" class="">vh261281@dal.ca</a>> wrote:</div>
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<div class="">Dear Dominik,</div>
<div class=""><br class="">
</div>
<div class="">Thank you so much for your quick response. I will follow your suggestions.</div>
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<div class="">Best wishes,</div>
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<div class="">Vahid</div>
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<blockquote type="cite" class="">
<div class="">On Mar 16, 2017, at 8:35 PM, Dominik Gresch <<a href="mailto:greschd@phys.ethz.ch" class="">greschd@phys.ethz.ch</a>> wrote:</div>
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<p class="">Dear Vahid,</p>
<p class="">You can use the 'nnkpts' parameter (new in version 2.1) to explicitly specify for which k-point pairs the overlap should be calculated. This just side-steps the way that Wannier90 tries to calculate the nearest neighbours, and prints the neighbours
you supply directly to the .nnkp file. To get the .mmn output for all pairs of k-points, you could generate the nnkpts block such that it includes all the overlaps you need.<br class="">
</p>
<p class="">For the interface to QE, you need to use the 'regular_mesh = .false.' when using pw2wannier90 to allow for non-regular k-grids to be used (new in QE v.6).</p>
<p class="">Best regards,</p>
<p class="">Dominik Gresch</p>
<br class="">
<div class="moz-cite-prefix">On 17.03.2017 00:13, Vahid Askarpour wrote:<br class="">
</div>
<blockquote cite="mid:49C80929-A6AF-407E-86B1-3044FD69D7C0@dal.ca" type="cite" class="">
<font class="" size="4">Dear Wannier Community,</font>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">I am attempting to include impurity scattering rate calculation in the EPW calculation. At present, EPW determines the scattering rates only due to electron-phonon scattering.</font></div>
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</font></div>
<div class=""><font class="" size="4">To include impurity scattering, one needs the overlap intergal for the lattice-periodic part of the wave function |u_nk> between any two k-points. The .mmn files creates such a file but it is only for the nearest neighbor
k-points. Before attempting to redo a separate code, I have two questions:</font></div>
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</font></div>
<div class=""><font class="" size="4">1. Is it possible to output the .mmn file for all pairs of k-points?</font></div>
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</font></div>
<div class=""><font class="" size="4">2. Is it possible to do 1 not for a k-grid but for a list of random k-points? I suspect this can be done using </font></div>
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</font></div>
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<div class="">begin kpoints</div>
<div class=""># of k points</div>
<div class="">…</div>
<div class="">…</div>
<div class="">end kpoints</div>
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</div>
<div class="">and the same k-points must be used in the preliminary self-consistent and non self-consistent calculations with QE. </div>
</font></div>
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</font></div>
<div class=""><font class="" size="4">I ask question 2 because for thermoelectric properties, one needs to select k-points with energies ~0.5 eV above the CBM. So it is possible to generate a very dense k-grid (100^3) and only include the selected k-points
in the impurity scattering rate calculation.</font></div>
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</font></div>
<div class=""><font class="" size="4">I would appreciate your help with the above questions.</font></div>
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</font></div>
<div class=""><font class="" size="4">Vahid</font></div>
<div class=""><font class="" size="4"><br class="">
</font></div>
<div class=""><font class="" size="4">Vahid Askarpour<br class="">
Department of Physics and Atmospheric Science<br class="">
Dalhousie University,<br class="">
Halifax, NS, Canada</font></div>
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